element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C4D2_oF176_43_b_4b_4b_2b Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['27.1759', '0.5943759', '0.15310624', '0.37471021', '0.44852943', '0.86279886', '0.31277539', '0.51410753', '0.026203689', '0.36926555', '0.54943366', '0.16090229', '0.4423825', '0.48337049', '0.020974118', '0.44404683', '0.40209987', '0.73568824', '0.35041268', '0.50624389', '0.024474326', '0.42367161', '0.4441945', '0.87383173', '0.3538587', '0.38665619', '0.6700327', '0.30814632', '0.3722095', '0.62088071', '0.27553954', '0.42177651', '0.77372297', '0.47732332', '0.34918462', '0.44202619'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.30147057 0.12471021 0.86279886] [0.73589247 0.06277539 0.52620369] [0.70056634 0.11926555 0.66090229] [0.26662951 0.1923825 0.02097412] [0.34790013 0.19404683 0.73568824] [0.74375611 0.10041268 0.52447433] [0.3058055 0.17367161 0.87383173] [0.36334381 0.1038587 0.6700327 ] [0.3777905 0.05814632 0.62088071] [0.32822349 0.02553954 0.77372297] [0.40081538 0.22732332 0.44202619]] spacegroup = 43 cell = [[16.1527, 0, 0], [0, 27.1759, 0], [0, 0, 4.1608]] ========================================= Step Time Energy fmax BFGS: 0 12:10:32 -671.322756 19.471753 BFGS: 1 12:10:33 -675.795609 6.436694 BFGS: 2 12:10:34 -685.434701 5.646428 BFGS: 3 12:10:35 -693.534656 5.554061 BFGS: 4 12:10:36 -701.870529 8.367376 BFGS: 5 12:10:36 -702.699710 18.971779 BFGS: 6 12:10:37 -709.287385 10.472755 BFGS: 7 12:10:40 -710.041587 16.058691 BFGS: 8 12:10:41 -710.823159 10.249101 BFGS: 9 12:10:43 -715.936015 3.124318 BFGS: 10 12:10:45 -715.200168 14.113025 BFGS: 11 12:10:47 -717.558289 6.052230 BFGS: 12 12:10:48 -717.853970 3.254993 BFGS: 13 12:10:49 -719.040029 1.721119 BFGS: 14 12:10:51 -719.825134 1.929357 BFGS: 15 12:10:52 -720.466709 2.231826 BFGS: 16 12:10:53 -720.940349 2.913367 BFGS: 17 12:10:54 -721.407332 1.030395 BFGS: 18 12:10:55 -721.777080 1.394014 BFGS: 19 12:10:56 -721.837802 0.966151 BFGS: 20 12:10:57 -722.228784 2.064085 BFGS: 21 12:10:58 -722.897520 1.570325 BFGS: 22 12:11:00 -723.602151 1.982341 BFGS: 23 12:11:00 -724.446074 3.602538 BFGS: 24 12:11:01 -727.743354 3.433937 BFGS: 25 12:11:02 -730.775152 2.297874 BFGS: 26 12:11:03 -732.825765 3.395090 BFGS: 27 12:11:04 -733.950677 4.357161 BFGS: 28 12:11:05 -735.498655 3.467706 BFGS: 29 12:11:05 -736.386585 3.861458 BFGS: 30 12:11:06 -737.277572 2.973532 BFGS: 31 12:11:07 -737.941785 6.739939 BFGS: 32 12:11:08 -738.504267 1.849475 BFGS: 33 12:11:08 -738.904387 2.260852 BFGS: 34 12:11:09 -739.237508 1.550574 BFGS: 35 12:11:09 -739.672423 3.439403 BFGS: 36 12:11:10 -740.008226 2.700843 BFGS: 37 12:11:11 -740.305964 1.113154 BFGS: 38 12:11:11 -740.437111 0.572645 BFGS: 39 12:11:12 -740.640027 0.693056 BFGS: 40 12:11:13 -740.848268 1.757321 BFGS: 41 12:11:13 -740.962842 2.413058 BFGS: 42 12:11:14 -741.162533 1.048694 BFGS: 43 12:11:15 -741.605653 1.197961 BFGS: 44 12:11:15 -741.906686 2.975538 BFGS: 45 12:11:16 -742.360740 5.451455 BFGS: 46 12:11:16 -743.139949 2.614191 BFGS: 47 12:11:17 -743.168734 3.150811 BFGS: 48 12:11:17 -743.945891 0.946400 BFGS: 49 12:11:18 -744.291431 3.749546 BFGS: 50 12:11:18 -744.845326 1.435661 BFGS: 51 12:11:19 -745.197780 1.880057 BFGS: 52 12:11:19 -745.675059 2.541879 BFGS: 53 12:11:20 -745.854960 3.938307 BFGS: 54 12:11:21 -746.245798 0.636977 BFGS: 55 12:11:21 -746.490023 0.996412 BFGS: 56 12:11:22 -746.684328 1.174630 BFGS: 57 12:11:23 -746.860697 1.200029 BFGS: 58 12:11:23 -747.056142 1.109773 BFGS: 59 12:11:23 -747.253209 1.326693 BFGS: 60 12:11:24 -747.355736 0.990722 BFGS: 61 12:11:25 -747.429764 0.514459 BFGS: 62 12:11:25 -747.490292 0.448413 BFGS: 63 12:11:26 -747.580736 1.623273 BFGS: 64 12:11:27 -747.627831 0.885316 BFGS: 65 12:11:28 -747.748511 0.651372 BFGS: 66 12:11:28 -747.781492 1.727521 BFGS: 67 12:11:28 -747.821367 1.069652 BFGS: 68 12:11:29 -747.812178 0.638748 BFGS: 69 12:11:29 -747.854209 0.312776 BFGS: 70 12:11:30 -747.869595 0.473819 BFGS: 71 12:11:30 -747.906631 0.437832 BFGS: 72 12:11:31 -747.889081 0.384220 BFGS: 73 12:11:31 -747.996327 0.370292 BFGS: 74 12:11:32 -747.948209 0.411260 BFGS: 75 12:11:32 -748.048908 0.317779 BFGS: 76 12:11:33 -748.116248 0.314263 BFGS: 77 12:11:34 -748.125925 0.784695 BFGS: 78 12:11:35 -748.192878 1.099168 BFGS: 79 12:11:35 -748.233626 1.190980 BFGS: 80 12:11:36 -748.266685 0.658281 BFGS: 81 12:11:37 -748.351642 1.756419 BFGS: 82 12:11:38 -748.370358 0.911962 BFGS: 83 12:11:38 -748.393586 0.169238 BFGS: 84 12:11:39 -748.408009 1.033160 BFGS: 85 12:11:39 -748.377145 0.824783 BFGS: 86 12:11:40 -748.502334 1.157502 BFGS: 87 12:11:40 -748.553595 0.642139 BFGS: 88 12:11:41 -748.563505 2.765791 BFGS: 89 12:11:41 -748.622420 0.517342 BFGS: 90 12:11:42 -748.644763 0.301425 BFGS: 91 12:11:42 -748.681283 1.079858 BFGS: 92 12:11:43 -748.719080 1.764385 BFGS: 93 12:11:43 -748.753901 1.409881 BFGS: 94 12:11:43 -748.814431 0.617717 BFGS: 95 12:11:44 -748.833925 2.923191 BFGS: 96 12:11:44 -748.857356 0.270269 BFGS: 97 12:11:45 -748.866189 0.333681 BFGS: 98 12:11:45 -748.880353 0.871081 BFGS: 99 12:11:46 -748.901842 0.873751 BFGS: 100 12:11:47 -748.913912 0.645494 BFGS: 101 12:11:47 -748.923337 0.297014 BFGS: 102 12:11:48 -748.943806 0.356009 BFGS: 103 12:11:49 -748.948666 0.224573 BFGS: 104 12:11:49 -748.962083 0.234587 BFGS: 105 12:11:50 -748.966047 0.177983 BFGS: 106 12:11:50 -748.984841 0.302666 BFGS: 107 12:11:51 -748.989234 0.453516 BFGS: 108 12:11:52 -748.985813 0.205452 BFGS: 109 12:11:52 -748.991109 0.265381 BFGS: 110 12:11:53 -748.941962 0.227621 BFGS: 111 12:11:53 -749.007728 0.223554 BFGS: 112 12:11:54 -749.014311 0.164277 BFGS: 113 12:11:54 -749.018579 0.199317 BFGS: 114 12:11:55 -748.973227 0.293285 BFGS: 115 12:11:55 -749.029543 0.349444 BFGS: 116 12:11:56 -749.035403 0.198721 BFGS: 117 12:11:57 -749.040904 0.108228 BFGS: 118 12:11:57 -749.044604 0.143828 BFGS: 119 12:11:58 -749.050012 0.212546 BFGS: 120 12:11:58 -749.032912 0.336330 BFGS: 121 12:11:59 -749.036347 0.291906 BFGS: 122 12:12:00 -749.041983 0.544643 BFGS: 123 12:12:00 -749.011441 0.252154 BFGS: 124 12:12:01 -749.023429 0.178809 BFGS: 125 12:12:02 -749.029108 0.125521 BFGS: 126 12:12:02 -749.033396 0.162488 BFGS: 127 12:12:03 -749.062874 0.501311 BFGS: 128 12:12:04 -749.071104 0.672918 BFGS: 129 12:12:05 -749.082893 0.785499 BFGS: 130 12:12:05 -749.098064 0.617074 BFGS: 131 12:12:06 -749.105056 0.444443 BFGS: 132 12:12:07 -749.111173 0.289968 BFGS: 133 12:12:07 -749.117748 0.190948 BFGS: 134 12:12:07 -749.124578 0.199657 BFGS: 135 12:12:08 -749.131707 0.206134 BFGS: 136 12:12:08 -749.139027 0.208277 BFGS: 137 12:12:09 -749.146453 0.208572 BFGS: 138 12:12:09 -749.130936 0.205955 BFGS: 139 12:12:10 -749.100456 0.217532 BFGS: 140 12:12:10 -749.107052 0.230360 BFGS: 141 12:12:11 -749.115113 0.284300 BFGS: 142 12:12:12 -749.123454 0.284892 BFGS: 143 12:12:12 -749.131558 0.531561 BFGS: 144 12:12:13 -749.138528 0.557533 BFGS: 145 12:12:13 -749.143690 0.404715 BFGS: 146 12:12:14 -749.150019 0.275641 BFGS: 147 12:12:14 -749.176294 0.232855 BFGS: 148 12:12:15 -749.178394 0.348513 BFGS: 149 12:12:15 -749.188953 0.276037 BFGS: 150 12:12:16 -749.202456 0.178958 BFGS: 151 12:12:16 -749.212457 0.164744 BFGS: 152 12:12:17 -749.219041 0.166566 BFGS: 153 12:12:17 -749.229185 0.151494 BFGS: 154 12:12:18 -749.237744 0.148375 BFGS: 155 12:12:19 -749.204470 0.134654 BFGS: 156 12:12:19 -749.222372 0.135976 BFGS: 157 12:12:20 -749.228873 0.219756 BFGS: 158 12:12:20 -749.234542 0.183960 BFGS: 159 12:12:21 -749.237894 0.146270 BFGS: 160 12:12:22 -749.244715 0.152421 BFGS: 161 12:12:22 -749.246729 0.143724 BFGS: 162 12:12:23 -749.225525 0.156751 BFGS: 163 12:12:24 -749.238584 0.191981 BFGS: 164 12:12:24 -749.265724 0.213042 BFGS: 165 12:12:25 -749.271962 0.241717 BFGS: 166 12:12:26 -749.279044 0.244786 BFGS: 167 12:12:27 -749.263427 0.241688 BFGS: 168 12:12:27 -749.282484 0.233822 BFGS: 169 12:12:28 -749.286312 0.227131 BFGS: 170 12:12:28 -749.321245 0.222874 BFGS: 171 12:12:29 -749.327250 0.216085 BFGS: 172 12:12:29 -749.307773 0.208336 BFGS: 173 12:12:30 -749.313791 0.204038 BFGS: 174 12:12:30 -749.344934 0.198005 BFGS: 175 12:12:31 -749.350579 0.192241 BFGS: 176 12:12:32 -749.330849 0.214563 BFGS: 177 12:12:32 -749.361725 0.183951 BFGS: 178 12:12:33 -749.367192 0.178479 BFGS: 179 12:12:33 -749.347262 0.220488 BFGS: 180 12:12:34 -749.377969 0.183376 BFGS: 181 12:12:35 -749.357923 0.221743 BFGS: 182 12:12:35 -749.363158 0.222770 BFGS: 183 12:12:36 -749.370106 0.298812 BFGS: 184 12:12:37 -749.401456 0.268422 BFGS: 185 12:12:37 -749.382181 0.282182 BFGS: 186 12:12:38 -749.413470 0.283819 BFGS: 187 12:12:39 -749.396401 0.266842 BFGS: 188 12:12:40 -749.403353 0.410264 BFGS: 189 12:12:40 -749.402076 0.447965 BFGS: 190 12:12:41 -749.406458 0.493564 BFGS: 191 12:12:41 -749.420524 0.579391 BFGS: 192 12:12:42 -749.424843 0.594011 BFGS: 193 12:12:42 -749.425667 0.551274 BFGS: 194 12:12:43 -749.425086 0.623207 BFGS: 195 12:12:43 -749.428709 0.609857 BFGS: 196 12:12:44 -749.429516 0.497591 BFGS: 197 12:12:45 -749.434073 0.536455 BFGS: 198 12:12:45 -749.439492 0.436562 BFGS: 199 12:12:46 -749.482483 0.288289 BFGS: 200 12:12:47 -749.482916 0.193531 BFGS: 201 12:12:47 -749.520015 0.122732 BFGS: 202 12:12:48 -749.529238 0.218621 BFGS: 203 12:12:49 -749.541948 0.491572 BFGS: 204 12:12:49 -749.544025 1.069842 BFGS: 205 12:12:50 -749.595937 0.263909 BFGS: 206 12:12:51 -749.595649 0.229318 BFGS: 207 12:12:51 -749.602963 0.174334 BFGS: 208 12:12:52 -749.608152 0.269147 BFGS: 209 12:12:52 -749.614145 0.355032 BFGS: 210 12:12:53 -749.619299 0.406574 BFGS: 211 12:12:54 -749.624649 0.449940 BFGS: 212 12:12:54 -749.630277 0.483828 BFGS: 213 12:12:55 -749.635936 0.512969 BFGS: 214 12:12:55 -749.641472 0.537841 BFGS: 215 12:12:56 -749.649898 0.584578 BFGS: 216 12:12:56 -749.657138 0.591564 BFGS: 217 12:12:57 -749.661481 0.594924 BFGS: 218 12:12:57 -749.672839 0.590613 BFGS: 219 12:12:58 -749.676757 0.583918 BFGS: 220 12:12:58 -749.677305 0.549369 BFGS: 221 12:12:59 -749.683830 0.567484 BFGS: 222 12:13:00 -749.687152 0.554002 BFGS: 223 12:13:00 -749.690338 0.538470 BFGS: 224 12:13:01 -749.693422 0.521120 BFGS: 225 12:13:01 -749.696428 0.502247 BFGS: 226 12:13:02 -749.699377 0.482063 BFGS: 227 12:13:03 -749.702285 0.460769 BFGS: 228 12:13:03 -749.705167 0.438532 BFGS: 229 12:13:04 -749.727850 0.411862 BFGS: 230 12:13:04 -749.730555 0.394963 BFGS: 231 12:13:05 -749.733310 0.370063 BFGS: 232 12:13:06 -749.736071 0.345265 BFGS: 233 12:13:06 -749.735385 0.282531 BFGS: 234 12:13:07 -749.738012 0.254672 BFGS: 235 12:13:07 -749.753184 0.233390 BFGS: 236 12:13:08 -749.755732 0.222106 BFGS: 237 12:13:09 -749.758391 0.206774 BFGS: 238 12:13:09 -749.761100 0.199646 BFGS: 239 12:13:10 -749.763848 0.192112 BFGS: 240 12:13:11 -749.766625 0.194142 BFGS: 241 12:13:11 -749.774282 0.199654 BFGS: 242 12:13:11 -749.773670 0.206161 BFGS: 243 12:13:12 -749.776445 0.210228 BFGS: 244 12:13:13 -749.779246 0.215556 BFGS: 245 12:13:14 -749.782058 0.219881 BFGS: 246 12:13:14 -749.784888 0.224666 BFGS: 247 12:13:15 -749.787726 0.228648 BFGS: 248 12:13:15 -749.799794 0.232831 BFGS: 249 12:13:16 -749.799144 0.236790 BFGS: 250 12:13:16 -749.801843 0.238584 BFGS: 251 12:13:16 -749.807950 0.240897 BFGS: 252 12:13:17 -749.807406 0.245970 BFGS: 253 12:13:18 -749.810179 0.246377 BFGS: 254 12:13:18 -749.812967 0.247811 BFGS: 255 12:13:19 -749.816167 0.248530 BFGS: 256 12:13:19 -749.818745 0.247320 BFGS: 257 12:13:20 -749.828292 0.250505 BFGS: 258 12:13:21 -749.850605 0.244514 BFGS: 259 12:13:21 -749.854637 0.317803 BFGS: 260 12:13:22 -749.858286 0.347972 BFGS: 261 12:13:23 -749.872548 0.344757 BFGS: 262 12:13:23 -749.872820 0.407161 BFGS: 263 12:13:24 -749.879391 0.322437 BFGS: 264 12:13:24 -749.885934 0.255745 BFGS: 265 12:13:25 -749.906358 0.170371 BFGS: 266 12:13:25 -749.891311 0.131012 BFGS: 267 12:13:26 -749.894046 0.162354 BFGS: 268 12:13:26 -749.896231 0.199527 BFGS: 269 12:13:27 -749.898194 0.201834 BFGS: 270 12:13:28 -749.900000 0.192373 BFGS: 271 12:13:28 -749.919445 0.158102 BFGS: 272 12:13:29 -749.902783 0.146874 BFGS: 273 12:13:29 -749.898423 0.083533 BFGS: 274 12:13:30 -749.917414 0.091263 BFGS: 275 12:13:30 -749.880983 0.113288 BFGS: 276 12:13:31 -749.900311 0.185801 BFGS: 277 12:13:32 -749.889729 0.224472 BFGS: 278 12:13:32 -749.908863 0.224477 BFGS: 279 12:13:33 -749.892347 0.219017 BFGS: 280 12:13:34 -749.931218 0.206835 BFGS: 281 12:13:34 -749.924548 0.179471 BFGS: 282 12:13:35 -749.907885 0.094723 BFGS: 283 12:13:35 -749.926911 0.076777 BFGS: 284 12:13:36 -749.910194 0.092379 BFGS: 285 12:13:36 -749.911428 0.112511 BFGS: 286 12:13:37 -749.912786 0.127598 BFGS: 287 12:13:37 -749.914268 0.160561 BFGS: 288 12:13:38 -749.915897 0.188174 BFGS: 289 12:13:38 -749.917658 0.214078 BFGS: 290 12:13:39 -749.919574 0.235968 BFGS: 291 12:13:39 -749.921627 0.255808 BFGS: 292 12:13:40 -749.923818 0.272683 BFGS: 293 12:13:40 -749.926139 0.287748 BFGS: 294 12:13:41 -749.928587 0.300559 BFGS: 295 12:13:41 -749.931154 0.311863 BFGS: 296 12:13:41 -749.933836 0.321390 BFGS: 297 12:13:42 -749.936625 0.329683 BFGS: 298 12:13:42 -749.939517 0.336506 BFGS: 299 12:13:43 -749.942502 0.342322 BFGS: 300 12:13:43 -749.945575 0.346847 BFGS: 301 12:13:44 -749.948727 0.350573 BFGS: 302 12:13:45 -749.959945 0.341635 BFGS: 303 12:13:45 -749.962867 0.306716 BFGS: 304 12:13:46 -749.942137 0.338360 BFGS: 305 12:13:46 -749.946466 0.404366 BFGS: 306 12:13:47 -749.949916 0.407028 BFGS: 307 12:13:48 -749.952983 0.418711 BFGS: 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-758.333988 0.161972 BFGS: 3685 12:48:07 -758.336939 0.159862 BFGS: 3686 12:48:08 -758.180807 0.299530 BFGS: 3687 12:48:09 -758.339607 0.158973 BFGS: 3688 12:48:09 -758.185132 0.289722 BFGS: 3689 12:48:10 -758.340215 0.158804 BFGS: 3690 12:48:10 -758.186073 0.285759 BFGS: 3691 12:48:11 -758.340358 0.158802 BFGS: 3692 12:48:11 -758.184557 0.285261 BFGS: 3693 12:48:12 -758.184641 0.285130 BFGS: 3694 12:48:12 -758.333137 0.160180 BFGS: 3695 12:48:12 -758.336172 0.159746 BFGS: 3696 12:48:13 -758.181694 0.296587 BFGS: 3697 12:48:13 -758.338912 0.159241 BFGS: 3698 12:48:14 -758.184447 0.285187 BFGS: 3699 12:48:14 -758.339538 0.159089 BFGS: 3700 12:48:15 -758.339916 0.159002 BFGS: 3701 12:48:15 -758.175371 0.306568 BFGS: 3702 12:48:16 -758.183206 0.292701 BFGS: 3703 12:48:16 -758.335261 0.160454 BFGS: 3704 12:48:17 -758.338079 0.159581 BFGS: 3705 12:48:18 -758.178636 0.300497 BFGS: 3706 12:48:19 -758.186015 0.286024 BFGS: 3707 12:48:20 -758.333427 0.161129 BFGS: 3708 12:48:20 -758.336414 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-758.340942 0.158591 BFGS: 6094 13:08:34 -758.185121 0.285870 BFGS: 6095 13:08:34 -758.341129 0.158609 BFGS: 6096 13:08:34 -758.185321 0.285535 BFGS: 6097 13:08:35 -758.185405 0.285394 BFGS: 6098 13:08:35 -758.334923 0.189654 BFGS: 6099 13:08:35 -758.338576 0.182951 BFGS: 6100 13:08:36 -758.180605 0.293230 BFGS: 6101 13:08:36 -758.341889 0.176412 BFGS: 6102 13:08:36 -758.184316 0.287218 BFGS: 6103 13:08:36 -758.340925 0.158607 BFGS: 6104 13:08:37 -758.185152 0.285798 BFGS: 6105 13:08:37 -758.341110 0.158622 BFGS: 6106 13:08:37 -758.185352 0.285470 BFGS: 6107 13:08:38 -758.185436 0.285331 BFGS: 6108 13:08:38 -758.334964 0.190292 BFGS: 6109 13:08:38 -758.338580 0.183409 BFGS: 6110 13:08:38 -758.180663 0.292965 BFGS: 6111 13:08:39 -758.341860 0.176766 BFGS: 6112 13:08:39 -758.184375 0.287066 BFGS: 6113 13:08:39 -758.340887 0.158626 BFGS: 6114 13:08:39 -758.185211 0.285673 BFGS: 6115 13:08:39 -758.341070 0.158636 BFGS: 6116 13:08:40 -758.185411 0.285353 BFGS: 6117 13:08:40 -758.341114 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-758.185511 0.286152 BFGS: 6897 13:12:00 -758.332993 0.182817 BFGS: 6898 13:12:01 -758.336876 0.168650 BFGS: 6899 13:12:01 -758.182473 0.306485 BFGS: 6900 13:12:01 -758.340278 0.158461 BFGS: 6901 13:12:02 -758.186117 0.292283 BFGS: 6902 13:12:02 -758.341067 0.158188 BFGS: 6903 13:12:02 -758.186926 0.288551 BFGS: 6904 13:12:02 -758.185528 0.286158 BFGS: 6905 13:12:03 -758.332968 0.181453 BFGS: 6906 13:12:03 -758.336851 0.168035 BFGS: 6907 13:12:03 -758.182475 0.307316 BFGS: 6908 13:12:03 -758.340260 0.158499 BFGS: 6909 13:12:04 -758.186133 0.292559 BFGS: 6910 13:12:04 -758.341051 0.158242 BFGS: 6911 13:12:04 -758.186947 0.288624 BFGS: 6912 13:12:05 -758.341243 0.158294 BFGS: 6913 13:12:05 -758.187142 0.286433 BFGS: 6914 13:12:05 -758.185489 0.286265 BFGS: 6915 13:12:06 -758.332853 0.185119 BFGS: 6916 13:12:06 -758.336816 0.169983 BFGS: 6917 13:12:06 -758.182378 0.305099 BFGS: 6918 13:12:06 -758.340260 0.158542 BFGS: 6919 13:12:07 -758.186112 0.291986 BFGS: 6920 13:12:07 -758.341057 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-758.186903 0.287392 BFGS: 6970 13:12:18 -758.185510 0.286458 BFGS: 6971 13:12:18 -758.332864 0.196139 BFGS: 6972 13:12:19 -758.336859 0.174537 BFGS: 6973 13:12:19 -758.182263 0.301005 BFGS: 6974 13:12:19 -758.340262 0.158103 BFGS: 6975 13:12:19 -758.186149 0.289684 BFGS: 6976 13:12:20 -758.341034 0.157277 BFGS: 6977 13:12:20 -758.186994 0.287179 BFGS: 6978 13:12:20 -758.341217 0.157439 BFGS: 6979 13:12:20 -758.185459 0.286645 BFGS: 6980 13:12:21 -758.341262 0.157720 BFGS: 6981 13:12:21 -758.185507 0.286489 BFGS: 6982 13:12:21 -758.185527 0.286425 BFGS: 6983 13:12:21 -758.336491 0.205687 BFGS: 6984 13:12:22 -758.338936 0.176871 BFGS: 6985 13:12:22 -758.184245 0.297935 BFGS: 6986 13:12:22 -758.340840 0.158611 BFGS: 6987 13:12:23 -758.186496 0.289471 BFGS: 6988 13:12:23 -758.341243 0.156818 BFGS: 6989 13:12:23 -758.186979 0.287600 BFGS: 6990 13:12:23 -758.185435 0.286982 BFGS: 6991 13:12:24 -758.336460 0.198408 BFGS: 6992 13:12:24 -758.338817 0.174961 BFGS: 6993 13:12:24 -758.184087 0.298080 BFGS: 6994 13:12:24 -758.340792 0.158032 BFGS: 6995 13:12:25 -758.186472 0.289366 BFGS: 6996 13:12:25 -758.341223 0.156768 BFGS: 6997 13:12:25 -758.186986 0.287482 BFGS: 6998 13:12:25 -758.185455 0.286836 BFGS: 6999 13:12:26 -758.336287 0.198382 BFGS: 7000 13:12:26 -758.338710 0.175097 BFGS: 7001 13:12:27 -758.183998 0.298274 BFGS: 7002 13:12:27 -758.340755 0.157963 BFGS: 7003 13:12:27 -758.186470 0.289343 BFGS: 7004 13:12:27 -758.341201 0.156723 BFGS: 7005 13:12:28 -758.187004 0.287415 BFGS: 7006 13:12:28 -758.185480 0.286748 BFGS: 7007 13:12:28 -758.336179 0.197993 BFGS: 7008 13:12:29 -758.338637 0.175071 BFGS: 7009 13:12:29 -758.183964 0.298300 BFGS: 7010 13:12:29 -758.340721 0.157960 BFGS: 7011 13:12:29 -758.186485 0.289285 BFGS: 7012 13:12:30 -758.341177 0.156749 BFGS: 7013 13:12:30 -758.187030 0.287339 BFGS: 7014 13:12:30 -758.185511 0.286662 BFGS: 7015 13:12:30 -758.336109 0.197554 BFGS: 7016 13:12:31 -758.338581 0.175000 BFGS: 7017 13:12:31 -758.183960 0.298244 BFGS: 7018 13:12:31 -758.340689 0.157994 BFGS: 7019 13:12:31 -758.186509 0.289207 BFGS: 7020 13:12:31 -758.341151 0.156803 BFGS: 7021 13:12:32 -758.187062 0.287256 BFGS: 7022 13:12:32 -758.341262 0.156858 BFGS: 7023 13:12:32 -758.185456 0.286855 BFGS: 7024 13:12:32 -758.185509 0.286674 BFGS: 7025 13:12:33 -758.336971 0.199221 BFGS: 7026 13:12:33 -758.339086 0.175112 BFGS: 7027 13:12:33 -758.184500 0.297120 BFGS: 7028 13:12:33 -758.340822 0.158376 BFGS: 7029 13:12:34 -758.186621 0.289078 BFGS: 7030 13:12:34 -758.341193 0.156884 BFGS: 7031 13:12:34 -758.187077 0.287331 BFGS: 7032 13:12:34 -758.185520 0.286743 BFGS: 7033 13:12:34 -758.336938 0.196990 BFGS: 7034 13:12:34 -758.339028 0.174703 BFGS: 7035 13:12:34 -758.184483 0.297056 BFGS: 7036 13:12:35 -758.340783 0.158213 BFGS: 7037 13:12:35 -758.186646 0.288913 BFGS: 7038 13:12:35 -758.341163 0.156892 BFGS: 7039 13:12:35 -758.187112 0.287175 BFGS: 7040 13:12:35 -758.341253 0.156889 BFGS: 7041 13:12:35 -758.185487 0.286813 BFGS: 7042 13:12:36 -758.185530 0.286652 BFGS: 7043 13:12:36 -758.337601 0.199187 BFGS: 7044 13:12:36 -758.339419 0.175095 BFGS: 7045 13:12:36 -758.184904 0.296349 BFGS: 7046 13:12:36 -758.340885 0.158472 BFGS: 7047 13:12:36 -758.186737 0.288837 BFGS: 7048 13:12:36 -758.341191 0.156958 BFGS: 7049 13:12:37 -758.185392 0.287288 BFGS: 7050 13:12:37 -758.341264 0.156954 BFGS: 7051 13:12:37 -758.185483 0.286888 BFGS: 7052 13:12:37 -758.185520 0.286737 BFGS: 7053 13:12:37 -758.338080 0.200752 BFGS: 7054 13:12:38 -758.339699 0.175798 BFGS: 7055 13:12:38 -758.185189 0.295985 BFGS: 7056 13:12:38 -758.340953 0.158477 BFGS: 7057 13:12:39 -758.186806 0.288709 BFGS: 7058 13:12:39 -758.341209 0.156907 BFGS: 7059 13:12:39 -758.185408 0.287253 BFGS: 7060 13:12:40 -758.341270 0.156901 BFGS: 7061 13:12:40 -758.185486 0.286875 BFGS: 7062 13:12:40 -758.185518 0.286733 BFGS: 7063 13:12:41 -758.338490 0.201919 BFGS: 7064 13:12:41 -758.339942 0.176106 BFGS: 7065 13:12:41 -758.185421 0.295744 BFGS: 7066 13:12:41 -758.341017 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-758.186054 0.294528 BFGS: 7116 13:12:56 -758.341155 0.158112 BFGS: 7117 13:12:56 -758.187046 0.287870 BFGS: 7118 13:12:56 -758.341248 0.156703 BFGS: 7119 13:12:57 -758.185484 0.286768 BFGS: 7120 13:12:57 -758.341270 0.156603 BFGS: 7121 13:12:57 -758.185522 0.286500 BFGS: 7122 13:12:57 -758.185536 0.286408 BFGS: 7123 13:12:57 -758.339847 0.202623 BFGS: 7124 13:12:57 -758.340725 0.174523 BFGS: 7125 13:12:58 -758.186213 0.294015 BFGS: 7126 13:12:58 -758.341188 0.158116 BFGS: 7127 13:12:58 -758.185351 0.287758 BFGS: 7128 13:12:58 -758.341258 0.156771 BFGS: 7129 13:12:58 -758.185494 0.286712 BFGS: 7130 13:12:58 -758.341273 0.156712 BFGS: 7131 13:12:59 -758.185524 0.286467 BFGS: 7132 13:12:59 -758.185535 0.286385 BFGS: 7133 13:12:59 -758.340062 0.203332 BFGS: 7134 13:13:00 -758.340854 0.173528 BFGS: 7135 13:13:00 -758.186336 0.293613 BFGS: 7136 13:13:00 -758.341218 0.157988 BFGS: 7137 13:13:00 -758.185385 0.287528 BFGS: 7138 13:13:01 -758.341267 0.156792 BFGS: 7139 13:13:01 -758.185501 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-758.341084 0.165307 BFGS: 7262 13:13:28 -758.341219 0.159565 BFGS: 7263 13:13:28 -758.186439 0.345888 BFGS: 7264 13:13:28 -758.187246 0.298883 BFGS: 7265 13:13:29 -758.339036 0.306251 BFGS: 7266 13:13:29 -758.340599 0.185981 BFGS: 7267 13:13:29 -758.186368 0.350639 BFGS: 7268 13:13:30 -758.341055 0.165780 BFGS: 7269 13:13:30 -758.341211 0.159657 BFGS: 7270 13:13:30 -758.186331 0.351918 BFGS: 7271 13:13:31 -758.187244 0.300295 BFGS: 7272 13:13:31 -758.338756 0.321520 BFGS: 7273 13:13:31 -758.340513 0.188432 BFGS: 7274 13:13:31 -758.186252 0.356810 BFGS: 7275 13:13:32 -758.341027 0.166210 BFGS: 7276 13:13:32 -758.341204 0.159709 BFGS: 7277 13:13:32 -758.186226 0.357055 BFGS: 7278 13:13:32 -758.187244 0.301462 BFGS: 7279 13:13:33 -758.338478 0.335004 BFGS: 7280 13:13:33 -758.340426 0.191793 BFGS: 7281 13:13:33 -758.186133 0.362517 BFGS: 7282 13:13:33 -758.341000 0.166598 BFGS: 7283 13:13:34 -758.341196 0.159763 BFGS: 7284 13:13:34 -758.186119 0.361929 BFGS: 7285 13:13:34 -758.187246 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-758.341132 0.159897 BFGS: 7335 13:13:48 -758.185292 0.391189 BFGS: 7336 13:13:48 -758.343027 0.202822 BFGS: 7337 13:13:48 -758.186966 0.320321 BFGS: 7338 13:13:49 -758.187203 0.310308 BFGS: 7339 13:13:49 -758.336130 0.423407 BFGS: 7340 13:13:49 -758.339688 0.217310 BFGS: 7341 13:13:50 -758.185038 0.401948 BFGS: 7342 13:13:50 -758.340759 0.169358 BFGS: 7343 13:13:50 -758.341127 0.159900 BFGS: 7344 13:13:51 -758.185129 0.395978 BFGS: 7345 13:13:51 -758.187249 0.309437 BFGS: 7346 13:13:51 -758.335842 0.431753 BFGS: 7347 13:13:52 -758.339576 0.221246 BFGS: 7348 13:13:52 -758.184879 0.406623 BFGS: 7349 13:13:52 -758.340721 0.169727 BFGS: 7350 13:13:53 -758.341112 0.159939 BFGS: 7351 13:13:53 -758.184990 0.400060 BFGS: 7352 13:13:53 -758.343029 0.204970 BFGS: 7353 13:13:53 -758.186917 0.323030 BFGS: 7354 13:13:54 -758.187188 0.312230 BFGS: 7355 13:13:54 -758.335464 0.444341 BFGS: 7356 13:13:54 -758.339471 0.224620 BFGS: 7357 13:13:55 -758.184683 0.412397 BFGS: 7358 13:13:55 -758.340688 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-758.341038 0.160079 BFGS: 7408 13:14:04 -758.183674 0.434509 BFGS: 7409 13:14:04 -758.187201 0.317107 BFGS: 7410 13:14:04 -758.332942 0.510675 BFGS: 7411 13:14:04 -758.338595 0.251020 BFGS: 7412 13:14:04 -758.183147 0.453157 BFGS: 7413 13:14:04 -758.340400 0.172422 BFGS: 7414 13:14:05 -758.341022 0.160101 BFGS: 7415 13:14:05 -758.183489 0.438909 BFGS: 7416 13:14:05 -758.187203 0.318006 BFGS: 7417 13:14:05 -758.332571 0.518436 BFGS: 7418 13:14:05 -758.338462 0.254356 BFGS: 7419 13:14:05 -758.182903 0.459119 BFGS: 7420 13:14:06 -758.340354 0.172699 BFGS: 7421 13:14:06 -758.341007 0.160140 BFGS: 7422 13:14:06 -758.183283 0.443917 BFGS: 7423 13:14:06 -758.343035 0.215736 BFGS: 7424 13:14:06 -758.186631 0.336444 BFGS: 7425 13:14:06 -758.187093 0.321814 BFGS: 7426 13:14:06 -758.332046 0.533747 BFGS: 7427 13:14:07 -758.338320 0.258675 BFGS: 7428 13:14:07 -758.182612 0.466101 BFGS: 7429 13:14:07 -758.340310 0.173030 BFGS: 7430 13:14:07 -758.340998 0.160147 BFGS: 7431 13:14:07 -758.183029 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-758.333168 0.316947 BFGS: 7700 13:14:57 -758.337103 0.203522 BFGS: 7701 13:14:57 -758.178307 0.487733 BFGS: 7702 13:14:58 -758.339515 0.164856 BFGS: 7703 13:14:58 -758.340731 0.161061 BFGS: 7704 13:14:58 -758.168187 0.661619 BFGS: 7705 13:14:58 -758.185423 0.362268 BFGS: 7706 13:14:58 -758.333209 0.312510 BFGS: 7707 13:14:58 -758.337103 0.202169 BFGS: 7708 13:14:59 -758.178260 0.486177 BFGS: 7709 13:14:59 -758.339511 0.164626 BFGS: 7710 13:14:59 -758.340733 0.161072 BFGS: 7711 13:14:59 -758.168138 0.658214 BFGS: 7712 13:14:59 -758.185386 0.362231 BFGS: 7713 13:14:59 -758.333238 0.308488 BFGS: 7714 13:15:00 -758.337094 0.201006 BFGS: 7715 13:15:00 -758.178240 0.484178 BFGS: 7716 13:15:00 -758.339501 0.164476 BFGS: 7717 13:15:00 -758.340731 0.161069 BFGS: 7718 13:15:00 -758.168112 0.654489 BFGS: 7719 13:15:00 -758.185360 0.362001 BFGS: 7720 13:15:00 -758.333261 0.304699 BFGS: 7721 13:15:01 -758.337083 0.199946 BFGS: 7722 13:15:01 -758.178230 0.482045 BFGS: 7723 13:15:01 -758.339490 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-758.185000 0.355856 BFGS: 7846 13:15:20 -758.333510 0.252466 BFGS: 7847 13:15:20 -758.336921 0.188021 BFGS: 7848 13:15:21 -758.178062 0.449229 BFGS: 7849 13:15:21 -758.339334 0.162605 BFGS: 7850 13:15:21 -758.340690 0.161002 BFGS: 7851 13:15:21 -758.167733 0.592285 BFGS: 7852 13:15:21 -758.184977 0.355520 BFGS: 7853 13:15:21 -758.333521 0.250167 BFGS: 7854 13:15:22 -758.336916 0.187652 BFGS: 7855 13:15:22 -758.178046 0.447704 BFGS: 7856 13:15:22 -758.339329 0.162510 BFGS: 7857 13:15:22 -758.340691 0.160986 BFGS: 7858 13:15:22 -758.167706 0.589544 BFGS: 7859 13:15:23 -758.184955 0.355189 BFGS: 7860 13:15:23 -758.333530 0.247940 BFGS: 7861 13:15:23 -758.336911 0.187301 BFGS: 7862 13:15:23 -758.178030 0.446269 BFGS: 7863 13:15:23 -758.339324 0.162406 BFGS: 7864 13:15:23 -758.340691 0.160997 BFGS: 7865 13:15:24 -758.167677 0.586844 BFGS: 7866 13:15:24 -758.184933 0.354869 BFGS: 7867 13:15:24 -758.333540 0.245751 BFGS: 7868 13:15:24 -758.336906 0.186937 BFGS: 7869 13:15:24 -758.178012 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0.180419 BFGS: 8016 13:15:52 -758.177542 0.419002 BFGS: 8017 13:15:52 -758.339299 0.160497 BFGS: 8018 13:15:52 -758.340762 0.160906 BFGS: 8019 13:15:52 -758.166933 0.535622 BFGS: 8020 13:15:53 -758.184381 0.347924 BFGS: 8021 13:15:53 -758.333730 0.207842 BFGS: 8022 13:15:53 -758.336870 0.180152 BFGS: 8023 13:15:53 -758.177516 0.417947 BFGS: 8024 13:15:53 -758.339301 0.160427 BFGS: 8025 13:15:53 -758.340767 0.160905 BFGS: 8026 13:15:53 -758.166895 0.533599 BFGS: 8027 13:15:53 -758.184355 0.347615 BFGS: 8028 13:15:54 -758.333737 0.206500 BFGS: 8029 13:15:54 -758.336872 0.179890 BFGS: 8030 13:15:54 -758.177489 0.416924 BFGS: 8031 13:15:54 -758.339302 0.160343 BFGS: 8032 13:15:54 -758.340772 0.160910 BFGS: 8033 13:15:54 -758.166858 0.531569 BFGS: 8034 13:15:54 -758.184327 0.347307 BFGS: 8035 13:15:54 -758.333745 0.205191 BFGS: 8036 13:15:55 -758.336873 0.179625 BFGS: 8037 13:15:55 -758.177462 0.415859 BFGS: 8038 13:15:55 -758.339305 0.160281 BFGS: 8039 13:15:55 -758.340778 0.160903 BFGS: 8040 13:15:55 -758.166820 0.529556 BFGS: 8041 13:15:55 -758.184299 0.346988 BFGS: 8042 13:15:55 -758.333754 0.203901 BFGS: 8043 13:15:55 -758.336875 0.179371 BFGS: 8044 13:15:56 -758.177435 0.414845 BFGS: 8045 13:15:56 -758.339306 0.160201 BFGS: 8046 13:15:56 -758.340784 0.160889 BFGS: 8047 13:15:56 -758.166780 0.527653 BFGS: 8048 13:15:56 -758.184273 0.346696 BFGS: 8049 13:15:56 -758.333761 0.202652 BFGS: 8050 13:15:56 -758.336876 0.179114 BFGS: 8051 13:15:56 -758.177408 0.413837 BFGS: 8052 13:15:57 -758.339309 0.160131 BFGS: 8053 13:15:57 -758.340789 0.160894 BFGS: 8054 13:15:57 -758.166742 0.525694 BFGS: 8055 13:15:57 -758.184244 0.346387 BFGS: 8056 13:15:57 -758.333770 0.201589 BFGS: 8057 13:15:57 -758.336878 0.178865 BFGS: 8058 13:15:57 -758.177380 0.412820 BFGS: 8059 13:15:58 -758.339312 0.160063 BFGS: 8060 13:15:58 -758.340795 0.160887 BFGS: 8061 13:15:58 -758.166703 0.523767 BFGS: 8062 13:15:58 -758.184217 0.346077 BFGS: 8063 13:15:58 -758.333778 0.201084 BFGS: 8064 13:15:58 -758.336880 0.178620 BFGS: 8065 13:15:58 -758.177352 0.411837 BFGS: 8066 13:15:58 -758.339315 0.160001 BFGS: 8067 13:15:59 -758.340802 0.160876 BFGS: 8068 13:15:59 -758.166664 0.521908 BFGS: 8069 13:15:59 -758.184189 0.345782 BFGS: 8070 13:15:59 -758.333785 0.200593 BFGS: 8071 13:15:59 -758.336882 0.178379 BFGS: 8072 13:15:59 -758.177324 0.410899 BFGS: 8073 13:15:59 -758.339317 0.159921 BFGS: 8074 13:16:00 -758.340808 0.160874 BFGS: 8075 13:16:00 -758.166625 0.520073 BFGS: 8076 13:16:00 -758.184161 0.345495 BFGS: 8077 13:16:00 -758.333793 0.200120 BFGS: 8078 13:16:00 -758.336884 0.178139 BFGS: 8079 13:16:00 -758.177295 0.409933 BFGS: 8080 13:16:00 -758.339320 0.159866 BFGS: 8081 13:16:00 -758.340814 0.160875 BFGS: 8082 13:16:01 -758.166585 0.518184 BFGS: 8083 13:16:01 -758.184133 0.345178 BFGS: 8084 13:16:01 -758.333801 0.199630 BFGS: 8085 13:16:01 -758.336886 0.177897 BFGS: 8086 13:16:01 -758.177267 0.408960 BFGS: 8087 13:16:01 -758.339324 0.159865 BFGS: 8088 13:16:01 -758.340820 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-758.337090 0.167906 BFGS: 8576 13:17:03 -758.175731 0.357269 BFGS: 8577 13:17:03 -758.339591 0.160028 BFGS: 8578 13:17:03 -758.342957 0.192574 BFGS: 8579 13:17:04 -758.164387 0.418580 BFGS: 8580 13:17:04 -758.182696 0.323399 BFGS: 8581 13:17:04 -758.334166 0.178618 BFGS: 8582 13:17:04 -758.337093 0.167815 BFGS: 8583 13:17:04 -758.175712 0.356751 BFGS: 8584 13:17:04 -758.339595 0.160022 BFGS: 8585 13:17:04 -758.342961 0.192567 BFGS: 8586 13:17:04 -758.164360 0.417598 BFGS: 8587 13:17:05 -758.182679 0.323146 BFGS: 8588 13:17:05 -758.334171 0.178417 BFGS: 8589 13:17:05 -758.337098 0.167727 BFGS: 8590 13:17:05 -758.175693 0.356250 BFGS: 8591 13:17:05 -758.339599 0.160038 BFGS: 8592 13:17:05 -758.342967 0.192566 BFGS: 8593 13:17:05 -758.164334 0.416666 BFGS: 8594 13:17:05 -758.182661 0.322918 BFGS: 8595 13:17:06 -758.334175 0.178229 BFGS: 8596 13:17:06 -758.337101 0.167634 BFGS: 8597 13:17:06 -758.175674 0.355737 BFGS: 8598 13:17:06 -758.339604 0.160023 BFGS: 8599 13:17:06 -758.342973 0.192543 BFGS: 8600 13:17:06 -758.164307 0.415746 BFGS: 8601 13:17:06 -758.182644 0.322689 BFGS: 8602 13:17:06 -758.334179 0.178046 BFGS: 8603 13:17:06 -758.337105 0.167554 BFGS: 8604 13:17:07 -758.175654 0.355257 BFGS: 8605 13:17:07 -758.339609 0.160021 BFGS: 8606 13:17:07 -758.342978 0.192523 BFGS: 8607 13:17:07 -758.164281 0.414834 BFGS: 8608 13:17:07 -758.182626 0.322463 BFGS: 8609 13:17:07 -758.334185 0.177884 BFGS: 8610 13:17:07 -758.337109 0.167476 BFGS: 8611 13:17:07 -758.175635 0.354772 BFGS: 8612 13:17:08 -758.339613 0.160030 BFGS: 8613 13:17:08 -758.342983 0.192494 BFGS: 8614 13:17:08 -758.164254 0.413925 BFGS: 8615 13:17:08 -758.182609 0.322228 BFGS: 8616 13:17:08 -758.334189 0.177696 BFGS: 8617 13:17:08 -758.337114 0.167399 BFGS: 8618 13:17:08 -758.175614 0.354316 BFGS: 8619 13:17:08 -758.339618 0.160023 BFGS: 8620 13:17:09 -758.342988 0.192474 BFGS: 8621 13:17:09 -758.164228 0.413029 BFGS: 8622 13:17:09 -758.182591 0.322011 BFGS: 8623 13:17:09 -758.334193 0.177515 BFGS: 8624 13:17:09 -758.337117 0.167310 BFGS: 8625 13:17:09 -758.175595 0.353819 BFGS: 8626 13:17:09 -758.339622 0.160027 BFGS: 8627 13:17:10 -758.342994 0.192427 BFGS: 8628 13:17:10 -758.164202 0.412128 BFGS: 8629 13:17:10 -758.182573 0.321780 BFGS: 8630 13:17:10 -758.334199 0.177353 BFGS: 8631 13:17:10 -758.337121 0.167233 BFGS: 8632 13:17:10 -758.175575 0.353340 BFGS: 8633 13:17:10 -758.339627 0.160025 BFGS: 8634 13:17:10 -758.343000 0.192379 BFGS: 8635 13:17:10 -758.164176 0.411277 BFGS: 8636 13:17:11 -758.182557 0.321563 BFGS: 8637 13:17:11 -758.334203 0.177186 BFGS: 8638 13:17:11 -758.337126 0.167159 BFGS: 8639 13:17:11 -758.175557 0.352899 BFGS: 8640 13:17:11 -758.339632 0.160017 BFGS: 8641 13:17:11 -758.343005 0.192343 BFGS: 8642 13:17:11 -758.164149 0.410442 BFGS: 8643 13:17:11 -758.182539 0.321356 BFGS: 8644 13:17:12 -758.334207 0.177023 BFGS: 8645 13:17:12 -758.337129 0.167084 BFGS: 8646 13:17:12 -758.175537 0.352452 BFGS: 8647 13:17:12 -758.339636 0.160025 BFGS: 8648 13:17:12 -758.343010 0.192296 BFGS: 8649 13:17:12 -758.164124 0.409580 BFGS: 8650 13:17:12 -758.182522 0.321134 BFGS: 8651 13:17:13 -758.334212 0.176856 BFGS: 8652 13:17:13 -758.337133 0.167008 BFGS: 8653 13:17:13 -758.175517 0.351998 BFGS: 8654 13:17:13 -758.339641 0.160014 BFGS: 8655 13:17:13 -758.343015 0.192242 BFGS: 8656 13:17:13 -758.164097 0.408746 BFGS: 8657 13:17:13 -758.182505 0.320922 BFGS: 8658 13:17:14 -758.334216 0.176691 BFGS: 8659 13:17:14 -758.337138 0.166936 BFGS: 8660 13:17:14 -758.175499 0.351565 BFGS: 8661 13:17:14 -758.339645 0.160028 BFGS: 8662 13:17:14 -758.343020 0.192198 BFGS: 8663 13:17:14 -758.164071 0.407909 BFGS: 8664 13:17:14 -758.182489 0.320709 BFGS: 8665 13:17:14 -758.334222 0.176521 BFGS: 8666 13:17:15 -758.337141 0.166847 BFGS: 8667 13:17:15 -758.175480 0.351099 BFGS: 8668 13:17:15 -758.339649 0.160023 BFGS: 8669 13:17:15 -758.343025 0.192133 BFGS: 8670 13:17:15 -758.164048 0.407035 BFGS: 8671 13:17:15 -758.182472 0.320486 BFGS: 8672 13:17:15 -758.334226 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8697 13:17:19 -758.343046 0.191886 BFGS: 8698 13:17:19 -758.163948 0.403799 BFGS: 8699 13:17:19 -758.182406 0.319654 BFGS: 8700 13:17:19 -758.334243 0.175722 BFGS: 8701 13:17:19 -758.337161 0.166491 BFGS: 8702 13:17:19 -758.175389 0.348915 BFGS: 8703 13:17:19 -758.339672 0.160008 BFGS: 8704 13:17:20 -758.343051 0.191809 BFGS: 8705 13:17:20 -758.163925 0.402979 BFGS: 8706 13:17:20 -758.182390 0.319438 BFGS: 8707 13:17:20 -758.334248 0.175572 BFGS: 8708 13:17:20 -758.337165 0.166420 BFGS: 8709 13:17:20 -758.175371 0.348479 BFGS: 8710 13:17:20 -758.339676 0.160015 BFGS: 8711 13:17:20 -758.343056 0.191731 BFGS: 8712 13:17:21 -758.163900 0.402221 BFGS: 8713 13:17:21 -758.182375 0.319238 BFGS: 8714 13:17:21 -758.334252 0.175432 BFGS: 8715 13:17:21 -758.337169 0.166357 BFGS: 8716 13:17:21 -758.175353 0.348072 BFGS: 8717 13:17:21 -758.339681 0.160004 BFGS: 8718 13:17:21 -758.343061 0.191663 BFGS: 8719 13:17:22 -758.163876 0.401413 BFGS: 8720 13:17:22 -758.182360 0.319025 BFGS: 8721 13:17:22 -758.334256 0.175265 BFGS: 8722 13:17:22 -758.337173 0.166280 BFGS: 8723 13:17:22 -758.175335 0.347643 BFGS: 8724 13:17:22 -758.339685 0.160004 BFGS: 8725 13:17:23 -758.343066 0.191590 BFGS: 8726 13:17:23 -758.163853 0.400616 BFGS: 8727 13:17:23 -758.182344 0.318819 BFGS: 8728 13:17:23 -758.334261 0.175111 BFGS: 8729 13:17:23 -758.337177 0.166218 BFGS: 8730 13:17:23 -758.175318 0.347232 BFGS: 8731 13:17:23 -758.339689 0.160007 BFGS: 8732 13:17:24 -758.343070 0.191521 BFGS: 8733 13:17:24 -758.163830 0.399857 BFGS: 8734 13:17:24 -758.182328 0.318622 BFGS: 8735 13:17:24 -758.334265 0.174962 BFGS: 8736 13:17:24 -758.337180 0.166145 BFGS: 8737 13:17:24 -758.175301 0.346810 BFGS: 8738 13:17:25 -758.339693 0.160010 BFGS: 8739 13:17:25 -758.343076 0.191435 BFGS: 8740 13:17:25 -758.163808 0.399109 BFGS: 8741 13:17:25 -758.182314 0.318422 BFGS: 8742 13:17:25 -758.334269 0.174831 BFGS: 8743 13:17:25 -758.337184 0.166087 BFGS: 8744 13:17:25 -758.175284 0.346416 BFGS: 8745 13:17:26 -758.339698 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-758.337011 0.166066 BFGS: 8795 13:17:33 -758.175726 0.343106 BFGS: 8796 13:17:34 -758.339550 0.159990 BFGS: 8797 13:17:34 -758.342952 0.188237 BFGS: 8798 13:17:34 -758.164219 0.392541 BFGS: 8799 13:17:34 -758.182611 0.315824 BFGS: 8800 13:17:34 -758.334140 0.173926 BFGS: 8801 13:17:34 -758.337070 0.165907 BFGS: 8802 13:17:34 -758.175576 0.342499 BFGS: 8803 13:17:34 -758.339601 0.159989 BFGS: 8804 13:17:35 -758.342998 0.189107 BFGS: 8805 13:17:35 -758.164052 0.391702 BFGS: 8806 13:17:35 -758.182491 0.315847 BFGS: 8807 13:17:35 -758.334188 0.173750 BFGS: 8808 13:17:35 -758.337112 0.165756 BFGS: 8809 13:17:35 -758.175453 0.342192 BFGS: 8810 13:17:35 -758.339639 0.159994 BFGS: 8811 13:17:35 -758.343034 0.189544 BFGS: 8812 13:17:36 -758.163917 0.391069 BFGS: 8813 13:17:36 -758.182397 0.315841 BFGS: 8814 13:17:36 -758.334223 0.173565 BFGS: 8815 13:17:36 -758.337144 0.165643 BFGS: 8816 13:17:36 -758.175355 0.341968 BFGS: 8817 13:17:36 -758.339668 0.159997 BFGS: 8818 13:17:36 -758.343061 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-758.336942 0.164295 BFGS: 9087 13:18:12 -758.175736 0.329467 BFGS: 9088 13:18:12 -758.339515 0.159962 BFGS: 9089 13:18:12 -758.342946 0.184373 BFGS: 9090 13:18:12 -758.164063 0.368181 BFGS: 9091 13:18:12 -758.182557 0.308626 BFGS: 9092 13:18:12 -758.334110 0.169557 BFGS: 9093 13:18:12 -758.337051 0.164096 BFGS: 9094 13:18:12 -758.175460 0.329241 BFGS: 9095 13:18:13 -758.339611 0.159947 BFGS: 9096 13:18:13 -758.343033 0.185607 BFGS: 9097 13:18:13 -758.163771 0.367743 BFGS: 9098 13:18:13 -758.182338 0.308857 BFGS: 9099 13:18:13 -758.334201 0.169397 BFGS: 9100 13:18:13 -758.337132 0.163949 BFGS: 9101 13:18:13 -758.175240 0.329195 BFGS: 9102 13:18:13 -758.339683 0.159942 BFGS: 9103 13:18:14 -758.343098 0.186171 BFGS: 9104 13:18:14 -758.163541 0.367453 BFGS: 9105 13:18:14 -758.182169 0.309025 BFGS: 9106 13:18:14 -758.334268 0.169235 BFGS: 9107 13:18:14 -758.337192 0.163815 BFGS: 9108 13:18:14 -758.175070 0.329131 BFGS: 9109 13:18:14 -758.339737 0.159924 BFGS: 9110 13:18:14 -758.187265 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9865 13:19:50 -758.342914 0.179332 BFGS: 9866 13:19:51 -758.164061 0.339679 BFGS: 9867 13:19:51 -758.182633 0.299593 BFGS: 9868 13:19:51 -758.334041 0.164375 BFGS: 9869 13:19:51 -758.337020 0.162062 BFGS: 9870 13:19:51 -758.175452 0.313478 BFGS: 9871 13:19:51 -758.339620 0.159823 BFGS: 9872 13:19:51 -758.343067 0.180741 BFGS: 9873 13:19:51 -758.163574 0.339787 BFGS: 9874 13:19:51 -758.182252 0.300024 BFGS: 9875 13:19:52 -758.334208 0.164296 BFGS: 9876 13:19:52 -758.337165 0.161958 BFGS: 9877 13:19:52 -758.175080 0.313661 BFGS: 9878 13:19:52 -758.339748 0.159806 BFGS: 9879 13:19:52 -758.187283 0.290950 BFGS: 9880 13:19:52 -758.340249 0.159623 BFGS: 9881 13:19:52 -758.340597 0.159584 BFGS: 9882 13:19:52 -758.165979 0.334873 BFGS: 9883 13:19:53 -758.183951 0.297455 BFGS: 9884 13:19:53 -758.333495 0.164628 BFGS: 9885 13:19:53 -758.336534 0.162393 BFGS: 9886 13:19:53 -758.176751 0.310913 BFGS: 9887 13:19:53 -758.339188 0.160104 BFGS: 9888 13:19:53 -758.340933 0.159551 BFGS: 9889 13:19:53 -758.164837 0.338501 BFGS: 9890 13:19:53 -758.183125 0.298857 BFGS: 9891 13:19:53 -758.333825 0.164294 BFGS: 9892 13:19:54 -758.336832 0.162130 BFGS: 9893 13:19:54 -758.175921 0.312860 BFGS: 9894 13:19:54 -758.339458 0.159894 BFGS: 9895 13:19:54 -758.342920 0.179376 BFGS: 9896 13:19:54 -758.164043 0.339161 BFGS: 9897 13:19:54 -758.182619 0.299444 BFGS: 9898 13:19:54 -758.334048 0.164251 BFGS: 9899 13:19:54 -758.337026 0.162010 BFGS: 9900 13:19:55 -758.175438 0.313191 BFGS: 9901 13:19:55 -758.339627 0.159828 BFGS: 9902 13:19:55 -758.343073 0.180678 BFGS: 9903 13:19:55 -758.163557 0.339253 BFGS: 9904 13:19:55 -758.182239 0.299861 BFGS: 9905 13:19:55 -758.334216 0.164179 BFGS: 9906 13:19:55 -758.337172 0.161912 BFGS: 9907 13:19:55 -758.175066 0.313363 BFGS: 9908 13:19:56 -758.339755 0.159800 BFGS: 9909 13:19:56 -758.187269 0.290894 BFGS: 9910 13:19:56 -758.340255 0.159623 BFGS: 9911 13:19:56 -758.340605 0.159561 BFGS: 9912 13:19:56 -758.165960 0.334487 BFGS: 9913 13:19:56 -758.183936 0.297355 BFGS: 9914 13:19:56 -758.333501 0.164601 BFGS: 9915 13:19:57 -758.336540 0.162384 BFGS: 9916 13:19:57 -758.176735 0.310688 BFGS: 9917 13:19:57 -758.339196 0.160131 BFGS: 9918 13:19:57 -758.340939 0.159561 BFGS: 9919 13:19:57 -758.164816 0.338081 BFGS: 9920 13:19:57 -758.183109 0.298733 BFGS: 9921 13:19:57 -758.333831 0.164239 BFGS: 9922 13:19:57 -758.336838 0.162110 BFGS: 9923 13:19:58 -758.175904 0.312621 BFGS: 9924 13:19:58 -758.339464 0.159912 BFGS: 9925 13:19:58 -758.342928 0.179389 BFGS: 9926 13:19:58 -758.164020 0.338769 BFGS: 9927 13:19:58 -758.182605 0.299317 BFGS: 9928 13:19:58 -758.334054 0.164198 BFGS: 9929 13:19:58 -758.337033 0.161994 BFGS: 9930 13:19:59 -758.175421 0.312977 BFGS: 9931 13:19:59 -758.339634 0.159815 BFGS: 9932 13:19:59 -758.343080 0.180628 BFGS: 9933 13:19:59 -758.163534 0.338887 BFGS: 9934 13:19:59 -758.182224 0.299745 BFGS: 9935 13:19:59 -758.334221 0.164121 BFGS: 9936 13:19:59 -758.337178 0.161882 BFGS: 9937 13:19:59 -758.175049 0.313143 BFGS: 9938 13:20:00 -758.339762 0.159782 BFGS: 9939 13:20:00 -758.187257 0.290851 BFGS: 9940 13:20:00 -758.340262 0.159610 BFGS: 9941 13:20:00 -758.340612 0.159560 BFGS: 9942 13:20:00 -758.165940 0.334104 BFGS: 9943 13:20:00 -758.183922 0.297244 BFGS: 9944 13:20:00 -758.333507 0.164489 BFGS: 9945 13:20:00 -758.336546 0.162326 BFGS: 9946 13:20:01 -758.176719 0.310475 BFGS: 9947 13:20:01 -758.339202 0.160128 BFGS: 9948 13:20:01 -758.340947 0.159537 BFGS: 9949 13:20:01 -758.164798 0.337677 BFGS: 9950 13:20:01 -758.183096 0.298613 BFGS: 9951 13:20:01 -758.333837 0.164148 BFGS: 9952 13:20:01 -758.336844 0.162065 BFGS: 9953 13:20:02 -758.175889 0.312395 BFGS: 9954 13:20:02 -758.339471 0.159925 BFGS: 9955 13:20:02 -758.342933 0.179409 BFGS: 9956 13:20:02 -758.164002 0.338320 BFGS: 9957 13:20:02 -758.182591 0.299183 BFGS: 9958 13:20:02 -758.334060 0.164094 BFGS: 9959 13:20:02 -758.337039 0.161953 BFGS: 9960 13:20:02 -758.175406 0.312727 BFGS: 9961 13:20:03 -758.339641 0.159808 BFGS: 9962 13:20:03 -758.343086 0.180567 BFGS: 9963 13:20:03 -758.163519 0.338411 BFGS: 9964 13:20:03 -758.182210 0.299598 BFGS: 9965 13:20:03 -758.334228 0.164026 BFGS: 9966 13:20:03 -758.337185 0.161849 BFGS: 9967 13:20:03 -758.175036 0.312880 BFGS: 9968 13:20:03 -758.339768 0.159784 BFGS: 9969 13:20:04 -758.187244 0.290796 BFGS: 9970 13:20:04 -758.340269 0.159609 BFGS: 9971 13:20:04 -758.340619 0.159546 BFGS: 9972 13:20:04 -758.165922 0.333742 BFGS: 9973 13:20:04 -758.183908 0.297140 BFGS: 9974 13:20:04 -758.333513 0.164438 BFGS: 9975 13:20:04 -758.336553 0.162316 BFGS: 9976 13:20:04 -758.176703 0.310286 BFGS: 9977 13:20:05 -758.339209 0.160142 BFGS: 9978 13:20:05 -758.340953 0.159550 BFGS: 9979 13:20:05 -758.164779 0.337294 BFGS: 9980 13:20:05 -758.183081 0.298504 BFGS: 9981 13:20:05 -758.333844 0.164081 BFGS: 9982 13:20:05 -758.336850 0.162037 BFGS: 9983 13:20:05 -758.175873 0.312180 BFGS: 9984 13:20:05 -758.339477 0.159932 BFGS: 9985 13:20:06 -758.342940 0.179419 BFGS: 9986 13:20:06 -758.163982 0.337936 BFGS: 9987 13:20:06 -758.182576 0.299066 BFGS: 9988 13:20:06 -758.334066 0.164031 BFGS: 9989 13:20:06 -758.337045 0.161923 BFGS: 9990 13:20:06 -758.175391 0.312502 BFGS: 9991 13:20:06 -758.339647 0.159806 BFGS: 9992 13:20:06 -758.343093 0.180508 BFGS: 9993 13:20:07 -758.163500 0.338018 BFGS: 9994 13:20:07 -758.182196 0.299472 BFGS: 9995 13:20:07 -758.334235 0.163958 BFGS: 9996 13:20:07 -758.337192 0.161830 BFGS: 9997 13:20:07 -758.175021 0.312668 BFGS: 9998 13:20:07 -758.339775 0.159784 BFGS: 9999 13:20:07 -758.187231 0.290760 BFGS: 10000 13:20:07 -758.340275 0.159605 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.13522229457709967 eV/Angstrom Maximum stress component: 0.009281350058009933 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.02520257e-01 7.33329247e-02 8.59948727e-01] [6.97479743e-01 9.26667075e-01 8.59948727e-01] [5.52520257e-01 1.76667075e-01 1.09948727e-01] [9.47479743e-01 3.23332925e-01 1.09948727e-01] [3.02520257e-01 5.73332925e-01 3.59948727e-01] [6.97479743e-01 4.26667075e-01 3.59948727e-01] [5.52520257e-01 6.76667075e-01 6.09948727e-01] [9.47479743e-01 8.23332925e-01 6.09948727e-01] [8.02520257e-01 7.33329247e-02 3.59948727e-01] [1.97479743e-01 9.26667075e-01 3.59948727e-01] [5.25202569e-02 1.76667075e-01 6.09948727e-01] [4.47479743e-01 3.23332925e-01 6.09948727e-01] [8.02520257e-01 5.73332925e-01 8.59948727e-01] [1.97479743e-01 4.26667075e-01 8.59948727e-01] [5.25202569e-02 6.76667075e-01 1.09948727e-01] [4.47479743e-01 8.23332925e-01 1.09948727e-01] [8.19879267e-01 9.95887991e-01 6.44092289e-01] [1.80120733e-01 4.11200862e-03 6.44092289e-01] [6.98792665e-02 2.54112009e-01 8.94092289e-01] [4.30120733e-01 2.45887991e-01 8.94092289e-01] [8.19879267e-01 4.95887991e-01 1.44092289e-01] [1.80120733e-01 5.04112009e-01 1.44092289e-01] [6.98792665e-02 7.54112009e-01 3.94092289e-01] [4.30120733e-01 7.45887991e-01 3.94092289e-01] [3.19879267e-01 9.95887991e-01 1.44092289e-01] [6.80120733e-01 4.11200862e-03 1.44092289e-01] [5.69879267e-01 2.54112009e-01 3.94092289e-01] [9.30120733e-01 2.45887991e-01 3.94092289e-01] [3.19879267e-01 4.95887991e-01 6.44092289e-01] [6.80120733e-01 5.04112009e-01 6.44092289e-01] [5.69879267e-01 7.54112009e-01 8.94092289e-01] [9.30120733e-01 7.45887991e-01 8.94092289e-01] [7.09497300e-01 4.54043691e-02 6.82747363e-01] [2.90502700e-01 9.54595631e-01 6.82747363e-01] [9.59497300e-01 2.04595631e-01 9.32747363e-01] [5.40502700e-01 2.95404369e-01 9.32747363e-01] [7.09497300e-01 5.45404369e-01 1.82747363e-01] [2.90502700e-01 4.54595631e-01 1.82747363e-01] [9.59497300e-01 7.04595631e-01 4.32747363e-01] [5.40502700e-01 7.95404369e-01 4.32747363e-01] [2.09497300e-01 4.54043691e-02 1.82747363e-01] [7.90502700e-01 9.54595631e-01 1.82747363e-01] [4.59497300e-01 2.04595631e-01 4.32747363e-01] [4.05027000e-02 2.95404369e-01 4.32747363e-01] [2.09497300e-01 5.45404369e-01 6.82747363e-01] [7.90502700e-01 4.54595631e-01 6.82747363e-01] [4.59497300e-01 7.04595631e-01 9.32747363e-01] [4.05027000e-02 7.95404369e-01 9.32747363e-01] [2.04536998e-01 1.19503942e-01 8.51698164e-01] [7.95463002e-01 8.80496058e-01 8.51698164e-01] [4.54536998e-01 1.30496058e-01 1.01698164e-01] [4.54630019e-02 3.69503942e-01 1.01698164e-01] [2.04536998e-01 6.19503942e-01 3.51698164e-01] [7.95463002e-01 3.80496058e-01 3.51698164e-01] [4.54536998e-01 6.30496058e-01 6.01698164e-01] [4.54630019e-02 8.69503942e-01 6.01698164e-01] [7.04536998e-01 1.19503942e-01 3.51698164e-01] [2.95463002e-01 8.80496058e-01 3.51698164e-01] [9.54536998e-01 1.30496058e-01 6.01698164e-01] [5.45463002e-01 3.69503942e-01 6.01698164e-01] [7.04536998e-01 6.19503942e-01 8.51698164e-01] [2.95463002e-01 3.80496058e-01 8.51698164e-01] [9.54536998e-01 6.30496058e-01 1.01698164e-01] [5.45463002e-01 8.69503942e-01 1.01698164e-01] [3.03221924e-01 1.47665062e-01 5.59571430e-01] [6.96778076e-01 8.52334938e-01 5.59571430e-01] [5.53221924e-01 1.02334938e-01 8.09571430e-01] [9.46778076e-01 3.97665062e-01 8.09571430e-01] [3.03221924e-01 6.47665062e-01 5.95714296e-02] [6.96778076e-01 3.52334938e-01 5.95714296e-02] [5.53221924e-01 6.02334938e-01 3.09571430e-01] [9.46778076e-01 8.97665062e-01 3.09571430e-01] [8.03221924e-01 1.47665062e-01 5.95714296e-02] [1.96778076e-01 8.52334938e-01 5.95714296e-02] [5.32219243e-02 1.02334938e-01 3.09571430e-01] [4.46778076e-01 3.97665062e-01 3.09571430e-01] [8.03221924e-01 6.47665062e-01 5.59571430e-01] [1.96778076e-01 3.52334938e-01 5.59571430e-01] [5.32219243e-02 6.02334938e-01 8.09571430e-01] [4.46778076e-01 8.97665062e-01 8.09571430e-01] [7.72637574e-01 3.58575511e-02 5.85859397e-01] [2.27362426e-01 9.64142449e-01 5.85859397e-01] [2.26375738e-02 2.14142449e-01 8.35859397e-01] [4.77362426e-01 2.85857551e-01 8.35859397e-01] [7.72637574e-01 5.35857551e-01 8.58593972e-02] [2.27362426e-01 4.64142449e-01 8.58593972e-02] [2.26375738e-02 7.14142449e-01 3.35859397e-01] [4.77362426e-01 7.85857551e-01 3.35859397e-01] [2.72637574e-01 3.58575511e-02 8.58593972e-02] [7.27362426e-01 9.64142449e-01 8.58593972e-02] [5.22637574e-01 2.14142449e-01 3.35859397e-01] [9.77362426e-01 2.85857551e-01 3.35859397e-01] [2.72637574e-01 5.35857551e-01 5.85859397e-01] [7.27362426e-01 4.64142449e-01 5.85859397e-01] [5.22637574e-01 7.14142449e-01 8.35859397e-01] [9.77362426e-01 7.85857551e-01 8.35859397e-01] [2.60595541e-01 1.17072004e-01 7.50796674e-01] [7.39404459e-01 8.82927996e-01 7.50796674e-01] [5.10595541e-01 1.32927996e-01 7.96674318e-04] [9.89404459e-01 3.67072004e-01 7.96674318e-04] [2.60595541e-01 6.17072004e-01 2.50796674e-01] [7.39404459e-01 3.82927996e-01 2.50796674e-01] [5.10595541e-01 6.32927996e-01 5.00796674e-01] [9.89404459e-01 8.67072004e-01 5.00796674e-01] [7.60595541e-01 1.17072004e-01 2.50796674e-01] [2.39404459e-01 8.82927996e-01 2.50796674e-01] [1.05955413e-02 1.32927996e-01 5.00796674e-01] [4.89404459e-01 3.67072004e-01 5.00796674e-01] [7.60595541e-01 6.17072004e-01 7.50796674e-01] [2.39404459e-01 3.82927996e-01 7.50796674e-01] [1.05955413e-02 6.32927996e-01 7.96674318e-04] [4.89404459e-01 8.67072004e-01 7.96674318e-04] [3.77118474e-01 6.74129027e-02 7.26700815e-01] [6.22881526e-01 9.32587097e-01 7.26700815e-01] [6.27118474e-01 1.82587097e-01 9.76700815e-01] [8.72881526e-01 3.17412903e-01 9.76700815e-01] [3.77118474e-01 5.67412903e-01 2.26700815e-01] [6.22881526e-01 4.32587097e-01 2.26700815e-01] [6.27118474e-01 6.82587097e-01 4.76700815e-01] [8.72881526e-01 8.17412903e-01 4.76700815e-01] [8.77118474e-01 6.74129027e-02 2.26700815e-01] [1.22881526e-01 9.32587097e-01 2.26700815e-01] [1.27118474e-01 1.82587097e-01 4.76700815e-01] [3.72881526e-01 3.17412903e-01 4.76700815e-01] [8.77118474e-01 5.67412903e-01 7.26700815e-01] [1.22881526e-01 4.32587097e-01 7.26700815e-01] [1.27118474e-01 6.82587097e-01 9.76700815e-01] [3.72881526e-01 8.17412903e-01 9.76700815e-01] [4.27312302e-01 3.70368283e-02 6.67622499e-01] [5.72687698e-01 9.62963172e-01 6.67622499e-01] [6.77312302e-01 2.12963172e-01 9.17622499e-01] [8.22687698e-01 2.87036828e-01 9.17622499e-01] [4.27312302e-01 5.37036828e-01 1.67622499e-01] [5.72687698e-01 4.62963172e-01 1.67622499e-01] [6.77312302e-01 7.12963172e-01 4.17622499e-01] [8.22687698e-01 7.87036828e-01 4.17622499e-01] [9.27312302e-01 3.70368283e-02 1.67622499e-01] [7.26876976e-02 9.62963172e-01 1.67622499e-01] [1.77312302e-01 2.12963172e-01 4.17622499e-01] [3.22687698e-01 2.87036828e-01 4.17622499e-01] [9.27312302e-01 5.37036828e-01 6.67622499e-01] [7.26876976e-02 4.62963172e-01 6.67622499e-01] [1.77312302e-01 7.12963172e-01 9.17622499e-01] [3.22687698e-01 7.87036828e-01 9.17622499e-01] [3.86792666e-01 9.58769169e-01 1.05608734e-01] [6.13207334e-01 4.12308307e-02 1.05608734e-01] [6.36792666e-01 2.91230831e-01 3.55608734e-01] [8.63207334e-01 2.08769169e-01 3.55608734e-01] [3.86792666e-01 4.58769169e-01 6.05608734e-01] [6.13207334e-01 5.41230831e-01 6.05608734e-01] [6.36792666e-01 7.91230831e-01 8.55608734e-01] [8.63207334e-01 7.08769169e-01 8.55608734e-01] [8.86792666e-01 9.58769169e-01 6.05608734e-01] [1.13207334e-01 4.12308307e-02 6.05608734e-01] [1.36792666e-01 2.91230831e-01 8.55608734e-01] [3.63207334e-01 2.08769169e-01 8.55608734e-01] [8.86792666e-01 4.58769169e-01 1.05608734e-01] [1.13207334e-01 5.41230831e-01 1.05608734e-01] [1.36792666e-01 7.91230831e-01 3.55608734e-01] [3.63207334e-01 7.08769169e-01 3.55608734e-01] [3.78828673e-01 1.80771232e-01 5.74742447e-01] [6.21171327e-01 8.19228768e-01 5.74742447e-01] [6.28828673e-01 6.92287677e-02 8.24742447e-01] [8.71171327e-01 4.30771232e-01 8.24742447e-01] [3.78828673e-01 6.80771232e-01 7.47424468e-02] [6.21171327e-01 3.19228768e-01 7.47424468e-02] [6.28828673e-01 5.69228768e-01 3.24742447e-01] [8.71171327e-01 9.30771232e-01 3.24742447e-01] [8.78828673e-01 1.80771232e-01 7.47424468e-02] [1.21171327e-01 8.19228768e-01 7.47424468e-02] [1.28828673e-01 6.92287677e-02 3.24742447e-01] [3.71171327e-01 4.30771232e-01 3.24742447e-01] [8.78828673e-01 6.80771232e-01 5.74742447e-01] [1.21171327e-01 3.19228768e-01 5.74742447e-01] [1.28828673e-01 5.69228768e-01 8.24742447e-01] [3.71171327e-01 9.30771232e-01 8.24742447e-01]] cellpar = Cell([17.304804443461595, 24.934573118434052, 3.5104950658721883]) forces = [[ 0.07627438 -0.1159748 0.05642208] [-0.07627438 0.1159748 0.05642208] [ 0.07627438 0.1159748 0.05642208] [-0.07627438 -0.1159748 0.05642208] [ 0.07627438 -0.1159748 0.05642208] [-0.07627438 0.1159748 0.05642208] [ 0.07627438 0.1159748 0.05642208] [-0.07627438 -0.1159748 0.05642208] [ 0.07627438 -0.1159748 0.05642208] [-0.07627438 0.1159748 0.05642208] [ 0.07627438 0.1159748 0.05642208] [-0.07627438 -0.1159748 0.05642208] [ 0.07627438 -0.1159748 0.05642208] [-0.07627438 0.1159748 0.05642208] [ 0.07627438 0.1159748 0.05642208] [-0.07627438 -0.1159748 0.05642208] [ 0.08066756 0.01212056 0.04418488] [-0.08066756 -0.01212056 0.04418488] [ 0.08066756 -0.01212056 0.04418488] [-0.08066756 0.01212056 0.04418488] [ 0.08066756 0.01212056 0.04418488] [-0.08066756 -0.01212056 0.04418488] [ 0.08066756 -0.01212056 0.04418488] [-0.08066756 0.01212056 0.04418488] [ 0.08066756 0.01212056 0.04418488] [-0.08066756 -0.01212056 0.04418488] [ 0.08066756 -0.01212056 0.04418488] [-0.08066756 0.01212056 0.04418488] [ 0.08066756 0.01212056 0.04418488] [-0.08066756 -0.01212056 0.04418488] [ 0.08066756 -0.01212056 0.04418488] [-0.08066756 0.01212056 0.04418488] [-0.01555528 0.01639679 -0.02170212] [ 0.01555528 -0.01639679 -0.02170212] [-0.01555528 -0.01639679 -0.02170212] [ 0.01555528 0.01639679 -0.02170212] [-0.01555528 0.01639679 -0.02170212] [ 0.01555528 -0.01639679 -0.02170212] [-0.01555528 -0.01639679 -0.02170212] [ 0.01555528 0.01639679 -0.02170212] [-0.01555528 0.01639679 -0.02170212] [ 0.01555528 -0.01639679 -0.02170212] [-0.01555528 -0.01639679 -0.02170212] [ 0.01555528 0.01639679 -0.02170212] [-0.01555528 0.01639679 -0.02170212] [ 0.01555528 -0.01639679 -0.02170212] [-0.01555528 -0.01639679 -0.02170212] [ 0.01555528 0.01639679 -0.02170212] [ 0.01482291 -0.00421033 0.01981244] [-0.01482291 0.00421033 0.01981244] [ 0.01482291 0.00421033 0.01981244] [-0.01482291 -0.00421033 0.01981244] [ 0.01482291 -0.00421033 0.01981244] [-0.01482291 0.00421033 0.01981244] [ 0.01482291 0.00421033 0.01981244] [-0.01482291 -0.00421033 0.01981244] [ 0.01482291 -0.00421033 0.01981244] [-0.01482291 0.00421033 0.01981244] [ 0.01482291 0.00421033 0.01981244] [-0.01482291 -0.00421033 0.01981244] [ 0.01482291 -0.00421033 0.01981244] [-0.01482291 0.00421033 0.01981244] [ 0.01482291 0.00421033 0.01981244] [-0.01482291 -0.00421033 0.01981244] [ 0.03407439 0.05378334 -0.00537559] [-0.03407439 -0.05378334 -0.00537559] [ 0.03407439 -0.05378334 -0.00537559] [-0.03407439 0.05378334 -0.00537559] [ 0.03407439 0.05378334 -0.00537559] [-0.03407439 -0.05378334 -0.00537559] [ 0.03407439 -0.05378334 -0.00537559] [-0.03407439 0.05378334 -0.00537559] [ 0.03407439 0.05378334 -0.00537559] [-0.03407439 -0.05378334 -0.00537559] [ 0.03407439 -0.05378334 -0.00537559] [-0.03407439 0.05378334 -0.00537559] [ 0.03407439 0.05378334 -0.00537559] [-0.03407439 -0.05378334 -0.00537559] [ 0.03407439 -0.05378334 -0.00537559] [-0.03407439 0.05378334 -0.00537559] [ 0.02975723 0.00238106 -0.02447261] [-0.02975723 -0.00238106 -0.02447261] [ 0.02975723 -0.00238106 -0.02447261] [-0.02975723 0.00238106 -0.02447261] [ 0.02975723 0.00238106 -0.02447261] [-0.02975723 -0.00238106 -0.02447261] [ 0.02975723 -0.00238106 -0.02447261] [-0.02975723 0.00238106 -0.02447261] [ 0.02975723 0.00238106 -0.02447261] [-0.02975723 -0.00238106 -0.02447261] [ 0.02975723 -0.00238106 -0.02447261] [-0.02975723 0.00238106 -0.02447261] [ 0.02975723 0.00238106 -0.02447261] [-0.02975723 -0.00238106 -0.02447261] [ 0.02975723 -0.00238106 -0.02447261] [-0.02975723 0.00238106 -0.02447261] [ 0.12342604 0.09728336 -0.00554001] [-0.12342604 -0.09728336 -0.00554001] [ 0.12342604 -0.09728336 -0.00554001] [-0.12342604 0.09728336 -0.00554001] [ 0.12342604 0.09728336 -0.00554001] [-0.12342604 -0.09728336 -0.00554001] [ 0.12342604 -0.09728336 -0.00554001] [-0.12342604 0.09728336 -0.00554001] [ 0.12342604 0.09728336 -0.00554001] [-0.12342604 -0.09728336 -0.00554001] [ 0.12342604 -0.09728336 -0.00554001] [-0.12342604 0.09728336 -0.00554001] [ 0.12342604 0.09728336 -0.00554001] [-0.12342604 -0.09728336 -0.00554001] [ 0.12342604 -0.09728336 -0.00554001] [-0.12342604 0.09728336 -0.00554001] [-0.10487646 0.0454392 -0.06591273] [ 0.10487646 -0.0454392 -0.06591273] [-0.10487646 -0.0454392 -0.06591273] [ 0.10487646 0.0454392 -0.06591273] [-0.10487646 0.0454392 -0.06591273] [ 0.10487646 -0.0454392 -0.06591273] [-0.10487646 -0.0454392 -0.06591273] [ 0.10487646 0.0454392 -0.06591273] [-0.10487646 0.0454392 -0.06591273] [ 0.10487646 -0.0454392 -0.06591273] [-0.10487646 -0.0454392 -0.06591273] [ 0.10487646 0.0454392 -0.06591273] [-0.10487646 0.0454392 -0.06591273] [ 0.10487646 -0.0454392 -0.06591273] [-0.10487646 -0.0454392 -0.06591273] [ 0.10487646 0.0454392 -0.06591273] [-0.05736068 -0.07393507 -0.13522229] [ 0.05736068 0.07393507 -0.13522229] [-0.05736068 0.07393507 -0.13522229] [ 0.05736068 -0.07393507 -0.13522229] [-0.05736068 -0.07393507 -0.13522229] [ 0.05736068 0.07393507 -0.13522229] [-0.05736068 0.07393507 -0.13522229] [ 0.05736068 -0.07393507 -0.13522229] [-0.05736068 -0.07393507 -0.13522229] [ 0.05736068 0.07393507 -0.13522229] [-0.05736068 0.07393507 -0.13522229] [ 0.05736068 -0.07393507 -0.13522229] [-0.05736068 -0.07393507 -0.13522229] [ 0.05736068 0.07393507 -0.13522229] [-0.05736068 0.07393507 -0.13522229] [ 0.05736068 -0.07393507 -0.13522229] [-0.09747022 0.02906185 0.04118311] [ 0.09747022 -0.02906185 0.04118311] [-0.09747022 -0.02906185 0.04118311] [ 0.09747022 0.02906185 0.04118311] [-0.09747022 0.02906185 0.04118311] [ 0.09747022 -0.02906185 0.04118311] [-0.09747022 -0.02906185 0.04118311] [ 0.09747022 0.02906185 0.04118311] [-0.09747022 0.02906185 0.04118311] [ 0.09747022 -0.02906185 0.04118311] [-0.09747022 -0.02906185 0.04118311] [ 0.09747022 0.02906185 0.04118311] [-0.09747022 0.02906185 0.04118311] [ 0.09747022 -0.02906185 0.04118311] [-0.09747022 -0.02906185 0.04118311] [ 0.09747022 0.02906185 0.04118311] [-0.1273966 -0.00960431 0.09662283] [ 0.1273966 0.00960431 0.09662283] [-0.1273966 0.00960431 0.09662283] [ 0.1273966 -0.00960431 0.09662283] [-0.1273966 -0.00960431 0.09662283] [ 0.1273966 0.00960431 0.09662283] [-0.1273966 0.00960431 0.09662283] [ 0.1273966 -0.00960431 0.09662283] [-0.1273966 -0.00960431 0.09662283] [ 0.1273966 0.00960431 0.09662283] [-0.1273966 0.00960431 0.09662283] [ 0.1273966 -0.00960431 0.09662283] [-0.1273966 -0.00960431 0.09662283] [ 0.1273966 0.00960431 0.09662283] [-0.1273966 0.00960431 0.09662283] [ 0.1273966 -0.00960431 0.09662283]] stress = [ 0.00928135 -0.00782629 -0.00165095 0. 0. 0. ] energy per atom = -4.2455289387876345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0